1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate

• ChemBase ID: 54952
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C1C(CN1C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3
• InChIKey: SECFRXGVLMVUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-3-(methoxycarbonyl)azetidine; 1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate; Methyl azetidine-3-carboxylate, N-BOC protected; Methyl 1-Boc-azetidine-3-carboxylate; 1-tert-Butyl 3-Methyl azetidine-1,3-dicarboxylate; 1-Boc-Azetidine-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 610791-05-4
• MDL Number: MFCD06656775
• PubChem SID: 162059715
• PubChem CID: 44607627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7319969
• LogD (pH = 7.4): 0.7319969
• Log P: 0.7319969
• Molar Refractivity: 53.3295 cm^3
• Polarizability: 21.170666 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%